(2S)-2-[(2R)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)propanamido]-3-phenylpropanoic acid

• ChemBase ID: 212793
• Molecular Formular: C29H37N3O6
• Molecular Mass: 523.62058
• Monoisotopic Mass: 523.26823592
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)Cc2ccccc2)C)(CC1)c1ccccc1)OC(C)(C)C
• Canonical SMILES: C[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C29H37N3O6/c1-20(24(33)31-23(25(34)35)19-21-11-7-5-8-12-21)30-26(36)29(22-13-9-6-10-14-22)15-17-32(18-16-29)27(37)38-28(2,3)4/h5-14,20,23H,15-19H2,1-4H3,(H,30,36)(H,31,33)(H,34,35)/t20-,23+/m1/s1
• InChIKey: AFDGMGIAWGQKNZ-OFNKIYASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2R)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)propanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(2R)-2-{[1-(tert-butoxycarbonyl)-4-phenylpiperidin-4-yl]formamido}propanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164268703
• PubChem CID: 16404664

CALCULATED PROPERTIES

• Acid pKa: 3.759174
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6948965
• LogD (pH = 7.4): 0.1558729
• Log P: 3.4365318
• Molar Refractivity: 141.8802 cm^3
• Polarizability: 55.35373 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds